4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline

C20H15F5N4O2S — CID 129100088

IUPAC4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3n2C)ncc2ccccc12
InChIInChI=1S/C20H15F5N4O2S/c1-3-32(30,31)17-12-7-5-4-6-11(12)9-27-16(17)18-28-13-8-15(19(21,22)20(23,24)25)26-10-14(13)29(18)2/h4-10H,3H2,1-2H3
InChIKeyGXDAETAAHDPNLC-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.63
Rot. Bonds4

About 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline

4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline (PubChem CID 129100088) has the molecular formula C20H15F5N4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
PubChem CID129100088
Molecular FormulaC20H15F5N4O2S
Molecular Weight470.42 g/mol
Exact Mass470.08
IUPAC Name4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3n2C)ncc2ccccc12
InChIInChI=1S/C20H15F5N4O2S/c1-3-32(30,31)17-12-7-5-4-6-11(12)9-27-16(17)18-28-13-8-15(19(21,22)20(23,24)25)26-10-14(13)29(18)2/h4-10H,3H2,1-2H3
InChIKeyGXDAETAAHDPNLC-UHFFFAOYSA-N
XLogP4.63
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
The IUPAC name of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline (CID 129100088) is 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
The canonical SMILES for 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3n2C)ncc2ccccc12.
What is the InChIKey of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
The InChIKey is GXDAETAAHDPNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O2S/c1-3-32(30,31)17-12-7-5-4-6-11(12)9-27-16(17)18-28-13-8-15(19(21,22)20(23,24)25)26-10-14(13)29(18)2/h4-10H,3H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline?
4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline has a molecular weight of 470.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 129100088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).